NP-MRD: Showing NP-Card for Moorenaside (NP0333275)

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Record Information

Version

2.0

Created at

2024-05-18 21:45:13 UTC

Updated at

2024-11-01 00:18:28 UTC

NP-MRD ID

NP0333275

Natural Product DOI

https://doi.org/10.57994/2625

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Moorenaside

Description

Moorenaside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on Moorenaside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01312300212D          

 40 42  0  0  1  0            999 V2000
    1.2079   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -2.9684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4421   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2671   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    2.0329    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -2.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -3.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 18 30  2  0  0  0  0
 17 31  1  6  0  0  0
 16 32  1  6  0  0  0
 16 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 40  1  0  0  0  0
 14 40  1  0  0  0  0
M  END


  Mrv2104 01312300212D          

 40 42  0  0  1  0            999 V2000
    1.2079   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -2.9684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4421   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2671   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    2.0329    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -2.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -3.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 18 30  2  0  0  0  0
 17 31  1  6  0  0  0
 16 32  1  6  0  0  0
 16 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 40  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333275

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C2)[C@H](C)C(=O)O[C@H](C\C(C)=C\C(=O)C3(C)C)\C=C\C=C\Br)[C@H](OC)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H43BrO10/c1-16-12-19(10-8-9-11-30)38-26(33)17(2)29(34)15-20(14-22(40-29)28(4,5)21(31)13-16)39-27-25(36-7)23(32)24(35-6)18(3)37-27/h8-11,13,17-20,22-25,27,32,34H,12,14-15H2,1-7H3/b10-8+,11-9+,16-13+/t17-,18+,19+,20-,22-,23-,24+,25-,27+,29+/m1/s1

> <INCHI_KEY>
MIMRJRNUNJEKOY-GATRGEHVSA-N

> <FORMULA>
C29H43BrO10

> <MOLECULAR_WEIGHT>
631.557

> <EXACT_MASS>
630.203961

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
61.12040914897776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dien-1-yl]-1-hydroxy-13-{[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione

> <JCHEM_LOGP>
4.405522795999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.990076025329959

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.495018117891078

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5780470140496776

> <JCHEM_POLAR_SURFACE_AREA>
129.98000000000002

> <JCHEM_REFRACTIVITY>
150.68380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dien-1-yl]-1-hydroxy-13-{[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-JAN-23         0                                  
HETATM    1  O   UNK     0       2.255  -6.875   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.485  -5.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.055  -5.541   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.825  -6.875   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.365  -6.875   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.825  -4.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.365  -4.207   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.055  -2.874   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.255  -4.207   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.795  -4.207   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.565  -5.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.485  -2.874   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.255  -1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.185  -0.206   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.495  -4.207   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.495   1.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.035   1.127   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.805   2.461   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.345   2.461   0.000  0.00  0.00           C+0
HETATM   29 Br   UNK     0      16.115   3.795   0.000  0.00  0.00          Br+0
HETATM   30  O   UNK     0       9.185   2.461   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.105   2.461   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335   1.127   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.875  -1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.875  -4.207   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.428  -4.734   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.142  -5.724   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.415  -4.207   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.185  -5.541   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   12                                                       
CONECT    9    2   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   32   33                                             
CONECT   17   16   18   31                                                  
CONECT   18   17   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   38                                                       
CONECT   25   20   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   18                                                            
CONECT   31   17                                                            
CONECT   32   16                                                            
CONECT   33   16   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   24   39                                                  
CONECT   39   38                                                            
CONECT   40   34   14                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₃BrO₁₀

Average Mass

631.5570 Da

Monoisotopic Mass

630.20396 Da

IUPAC Name

(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dien-1-yl]-1-hydroxy-13-{[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C2)[C@H](C)C(=O)O[C@H](C\C(C)=C\C(=O)C3(C)C)\C=C\C=C\Br)[C@H](OC)[C@@H]1O

InChI Identifier

InChI=1S/C29H43BrO10/c1-16-12-19(10-8-9-11-30)38-26(33)17(2)29(34)15-20(14-22(40-29)28(4,5)21(31)13-16)39-27-25(36-7)23(32)24(35-6)18(3)37-27/h8-11,13,17-20,22-25,27,32,34H,12,14-15H2,1-7H3/b10-8+,11-9+,16-13+/t17-,18+,19+,20-,22-,23-,24+,25-,27+,29+/m1/s1

InChI Key

MIMRJRNUNJEKOY-GATRGEHVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 599 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 599 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 599 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 599 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	fatma.h@ku.edu.kw	Kuwait University	Fatma Al-Awadhi	2024-05-18	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp.		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Fatty acid ester
Oxane
Monosaccharide
Hemiketal
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Bromoalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl bromide
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organobromide
Organohalogen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.41	ChemAxon
pKa (Strongest Acidic)	11.5	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	150.68 m³·mol⁻¹	ChemAxon
Polarizability	61.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Moorenaside (NP0333275)

MOL for NP0333275 (Moorenaside)

3D MOL for NP0333275 (Moorenaside)

3D SDF for NP0333275 (Moorenaside)

3D-SDF for NP0333275 (Moorenaside)

PDB for NP0333275 (Moorenaside)

3D PDB for NP0333275 (Moorenaside)

SMILES for NP0333275 (Moorenaside)

INCHI for NP0333275 (Moorenaside)

Structure for NP0333275 (Moorenaside)

3D Structure for NP0333275 (Moorenaside)